N-[(2R,3R)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 420674
• 分子式: C26H32N2O4S
• 平均质量: 468.60828
• 单一同位素质量: 468.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H32N2O4S/c1-30-25-24(27-23(29)17-33-2)19-5-3-4-6-20(19)26(25)9-11-28(12-10-26)16-18-7-8-21-22(15-18)32-14-13-31-21/h3-8,15,24-25H,9-14,16-17H2,1-2H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: IZKGJLPKVAUXTC-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.05334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11912798
• LogD (pH = 7.4): 1.8886437
• Log P: 2.8675656
• 摩尔折射率: 131.1135 cm^3
• 极化性: 51.351246 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.52
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4